[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone

C18H20F3N5O3 — CID 58539094

IUPAC[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C18H20F3N5O3/c1-22-15-12(18(19,20)21)10-23-17(25-15)24-13-4-3-11(9-14(13)28-2)16(27)26-5-7-29-8-6-26/h3-4,9-10H,5-8H2,1-2H3,(H2,22,23,24,25)
InChIKeyONQYZCIVDNVJRE-UHFFFAOYSA-N
MW411.38 g/mol
LogP2.76
Rot. Bonds5

About [3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone

[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 58539094) has the molecular formula C18H20F3N5O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is [3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
PubChem CID58539094
Molecular FormulaC18H20F3N5O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC Name[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C18H20F3N5O3/c1-22-15-12(18(19,20)21)10-23-17(25-15)24-13-4-3-11(9-14(13)28-2)16(27)26-5-7-29-8-6-26/h3-4,9-10H,5-8H2,1-2H3,(H2,22,23,24,25)
InChIKeyONQYZCIVDNVJRE-UHFFFAOYSA-N
XLogP2.76
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 58539094) is [3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of [3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is ONQYZCIVDNVJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5O3/c1-22-15-12(18(19,20)21)10-23-17(25-15)24-13-4-3-11(9-14(13)28-2)16(27)26-5-7-29-8-6-26/h3-4,9-10H,5-8H2,1-2H3,(H2,22,23,24,25).
What are the key properties of [3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 411.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58539094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).